ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

C27H27F3N4O3 — CID 59316745

IUPACethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C27H27F3N4O3/c1-2-36-24(35)12-13-34-23-11-9-18(14-20(23)16-31-34)25-32-26(37-33-25)19-8-10-21(17-6-4-3-5-7-17)22(15-19)27(28,29)30/h8-11,14-17H,2-7,12-13H2,1H3
InChIKeyLLKICMWZNCRDEX-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.77
Rot. Bonds7

About ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (PubChem CID 59316745) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
PubChem CID59316745
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Nameethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C27H27F3N4O3/c1-2-36-24(35)12-13-34-23-11-9-18(14-20(23)16-31-34)25-32-26(37-33-25)19-8-10-21(17-6-4-3-5-7-17)22(15-19)27(28,29)30/h8-11,14-17H,2-7,12-13H2,1H3
InChIKeyLLKICMWZNCRDEX-UHFFFAOYSA-N
XLogP6.77
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (CID 59316745) is ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is CCOC(=O)CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The InChIKey is LLKICMWZNCRDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-2-36-24(35)12-13-34-23-11-9-18(14-20(23)16-31-34)25-32-26(37-33-25)19-8-10-21(17-6-4-3-5-7-17)22(15-19)27(28,29)30/h8-11,14-17H,2-7,12-13H2,1H3.
What are the key properties of ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate has a molecular weight of 512.53 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is sourced from PubChem (CID 59316745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).